1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid

C6H8N2O5S4 — CID 87403930

IUPAC1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid
SMILESO=C1CSC(=S)N1C(=O)NC(CS)S(=O)(=O)O
InChIInChI=1S/C6H8N2O5S4/c9-4-2-16-6(15)8(4)5(10)7-3(1-14)17(11,12)13/h3,14H,1-2H2,(H,7,10)(H,11,12,13)
InChIKeyLUTXLBVVKQUQJG-UHFFFAOYSA-N
MW316.41 g/mol
LogP-0.30
Rot. Bonds3

About 1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid

1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid (PubChem CID 87403930) has the molecular formula C6H8N2O5S4 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid.

Molecular Properties

Compound Name1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid
PubChem CID87403930
Molecular FormulaC6H8N2O5S4
Molecular Weight316.41 g/mol
Exact Mass315.93
IUPAC Name1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid
SMILESO=C1CSC(=S)N1C(=O)NC(CS)S(=O)(=O)O
InChIInChI=1S/C6H8N2O5S4/c9-4-2-16-6(15)8(4)5(10)7-3(1-14)17(11,12)13/h3,14H,1-2H2,(H,7,10)(H,11,12,13)
InChIKeyLUTXLBVVKQUQJG-UHFFFAOYSA-N
XLogP-0.30
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid?
The IUPAC name of 1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid (CID 87403930) is 1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid.
What is the SMILES notation for 1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid?
The canonical SMILES for 1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid is O=C1CSC(=S)N1C(=O)NC(CS)S(=O)(=O)O.
What is the InChIKey of 1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid?
The InChIKey is LUTXLBVVKQUQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O5S4/c9-4-2-16-6(15)8(4)5(10)7-3(1-14)17(11,12)13/h3,14H,1-2H2,(H,7,10)(H,11,12,13).
What are the key properties of 1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid?
1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid has a molecular weight of 316.41 g/mol, XLogP of -0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carbonyl)amino]-2-sulfanylethanesulfonic acid is sourced from PubChem (CID 87403930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).